CID 20692

Methyleneaminoacetonitrile trimer

Structural Information

Molecular Formula

C₉H₁₂N₆

SMILES

C1N(CN(CN1CC#N)CC#N)CC#N

InChI

InChI=1S/C9H12N6/c10-1-4-13-7-14(5-2-11)9-15(8-13)6-3-12/h4-9H2

InChIKey

CTTRIWVSECLRDA-UHFFFAOYSA-N

Compound name

2-[3,5-bis(cyanomethyl)-1,3,5-triazinan-1-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 228
Patents: 204.11235 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.11963	152.4
[M+Na]+	227.10157	158.1
[M-H]-	203.10507	153.5
[M+NH4]+	222.14617	157.9
[M+K]+	243.07551	156.7
[M+H-H2O]+	187.10961	137.8
[M+HCOO]-	249.11055	155.2
[M+CH3COO]-	263.12620	235.3
[M+Na-2H]-	225.08702	151.9
[M]+	204.11180	143.4
[M]-	204.11290	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe